GENERAL INFO

Title: 000291011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -894.070324809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7820 -0.7735 2.2455 2.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6531 -116.7127 -117.9414 0.7001 11.3066 2.2353

JOB |

Energies

Energy Value Units
SCF Done: -894.070301750 Eh
Zero-point correction 0.270357 Eh
Thermal correction to Energy 0.288815 Eh
Thermal correction to Enthalpy 0.289759 Eh
Thermal correction to Gibbs Free Energy 0.221834 Eh
Sum of electronic and zero-point Energies -893.799944 Eh
Sum of electronic and thermal Energies -893.781487 Eh
Sum of electronic and thermal Enthalpies -893.780542 Eh
Sum of electronic and thermal Free Energies -893.848468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6694 -1.4724 1.9071 2.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5162 -118.2430 -117.4526 -1.9625 9.2874 2.4796

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